Molecular Details

DICL_CP_0452181 - (6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one

Basic Molecular Information

Basic Information

DICL ID

DICL_CP_0452181

PubChem CID

5281224

Molecular Formula

C₄₀H₅₂O₄

Molecular Weight

596.852 g/mol

Synonyms/Alias

[Astaxanthin; 472-61-7; Ovoester; 3;3-Dihydroxy-beta;beta-carotene-4;4-dione; all-trans-Astaxanthin; Astaxanthine; BioAstin; AstaREAL; (3S;3S)-Astaxanthin; Astaxanthin; (3S;3S)-; (3S;3S)-all-trans-Ast...[Astaxanthin; 472-61-7; Ovoester; 3;3-Dihydroxy-beta;beta-carotene-4;4-dione; all-trans-Astaxanthin; Astaxanthine; BioAstin; AstaREAL; (3S;3S)-Astaxanthin; Astaxanthin; (3S;3S)-; (3S;3S)-all-trans-Astaxanthin; 8XPW32PR7I; 3;3-Dihydroxy-beta-carotene-4;4-dione; (3S;3S)-3;3-Dihydroxy-beta;beta-carotene-4;4-dione; CHEBI:40968; NSC-635689; (6S;6S)-3;3-((1E;3E;5E;7E;9E;11E;13E;15E;17E)-3;7;12;16-tetramethyloctadeca-1;3;5;7;9;11;13;15;17-nonaene-1;18-diyl)bis(6-hydroxy-2;4;4-trimethylcyclohex-2-e); .beta.;.beta.-Carotene-4;4-dione; 3;3-dihydroxy-; (3S;3S)-; Algae Haematococcus pluvialis; (6S)-6-hydroxy-3-[(1E;3E;5E;7E;9E;11E;13E;15E;17E)-18-[(4S)-4-hydroxy-2;6;6-trimethyl-3-oxocyclohexen-1-yl]-3;7;12;16-tetramethyloctadeca-1;3;5;7;9;11;13;15;17-nonaenyl]-2;4;4-trimethylcyclohex-2-en-1-one; Natupink; Carophyll Pink; Lucantin Pink; trans-Astaxanthin; BioAstin oleoresin; (6S)-6-Hydroxy-3-[(1E;3E;5E;7E;9E;11E;13E;15E;17E)-18-[(4S)-4-hydroxy-2;6;6-trimethyl-3-oxo-1-cyclohexenyl]-3;7;12;16-tetramethyloctadeca-1;3;5;7;9;11;13;15;17-nonaenyl]-2;4;4-trimethyl-1-cyclohex-2-e; Astaxanthin (6CI); Astaxanthin; all-trans-; UNII-8XPW32PR7I; astaxantin; CCRIS 7118; HSDB 7468; EINECS 207-451-4; NSC 635689; 3S;3S-Astaxanthin; Astaxanthin; all-trans-; (3S;3S)-; Astaxanthin; 5% active; ASTAXANTHIN [MI]; ASTAXANTHIN [HSDB]; ASTAXANTHIN [VANDF]; beta-Carotene-4;4-dione; ASTAXANTHIN [MART.]; SCHEMBL20047; ASTAXANTHIN [USP-RS]; ASTAXANTHIN [WHO-DD]; E161j; CHEMBL1255871; Astaxanthin; >=98% (HPLC); E 161j; DTXSID00893777; all-trans-(3S;3S)-astaxanthin; 3;3-Dihydroxy-beta;beta-carotene-4;4-dione; (3S;3S)-; HMS3885C08; BCP05821; HY-B2163; LMPR01070263; MFCD00672621; s3834; AKOS015841055; AKOS015895756; AC-8760; BCP9000329; CCG-270185; DB06543; all-trans-Astaxanthin; analytical standard; AS-14095; CS-0020413; NS00018032; C08580; M01303; 3;3-dihydroxy-4;4-diketo-beta;beta-carotene; A827177; Q413740; Q-200655; 3;3-DIHYDROXY-4;4-DIKETO-.BETA.-CAROTENE; all-trans-3;3-dihydroxy-b-Carotene-4;4-dione (8CI); .beta.-Carotene-4;4-dione; 3;3-dihydroxy-; all-trans-; all-trans-3;3-dihydroxy-beta-Carotene-4;4-dione (8CI); 3;3-Dihydroxy-.beta.;.beta.-carotene-4;4-dione; (3S;3S)-; (3S;3S)-3;3-DIHYDROXY-.BETA.;.BETA.-CAROTENE-4;4-DIONE; 3;3-Dihydroxy-beta;beta-carotene-4;4-dione;(S)-6-hydroxy-3-((1E;3E;5E;7E;9E;11E;13E;15E;17E)-18-((S)-4-hydroxy-2;6;6-trimethyl-3-oxocyclohex-1-enyl)-3;7;12;16-tetramethyloctadeca-1;3;5;7;9;11;13;15;17-nonaenyl)-2;4;4-trimethylcyclohex-2-e;]

InChI Key

MQZIGYBFDRPAKN-UWFIBFSHSA-N

InChI

InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-...

IUPAC Name

(6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one

CAS Number

472-61-7

Structure Information

Chemical Structure Visualization

SMILES Notation

2D Molecular Drawing

Carbon (C)

Hydrogen (H)

Oxygen (O)

Nitrogen (N)

Sulfur (S)

SDF

44 45 0 0 0 0 0 0 0 0999 V2000
11.1820 -1.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4326 -1.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3406 0...

Download SDF File (3837 bytes)

Experimental Data

Activity Data

Target Ion Channel

Amiloride-sensitive sodium conductance

Uniprot Accession Number

P37089

Function

Inhibitor

Species

Rattus norvegicus (Rat)

IC₅₀

IC₅₀: 140 nM

EC₅₀

N/A (Not available)

K_i

N/A (Not available)

K_d

N/A (Not available)

Inhibition

N/A (Not available)

Experimental Conditions

pH 7.4

Holding Potential

−60 to 120 mV mV

Temperature

Not mention

Test Method

Patch-clamping

Test Species

Xenopus laevis oocyte

Binding Information

Binding Site

Not specified

Binding Site Residue

Not specified

Disease Information

Related Disease

Not specified

References

DOI

10.3390/ijms20092083

URL

N/A (Not available)

PMID

31035589

Patent

N/A (Not available)

Computed Properties

Heavy Atom Count

Rotatable Bonds

logP

8.9054

Complexity

184.9516

TPSA (Å²)

74.6

H-Bond Donors

H-Bond Acceptors

Ring Count

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